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{
"id": "jvasp-111738",
"created_at": "2022-09-04T14:38:41.676618Z",
"updated_at": "2022-09-04T14:38:41.676641Z",
"structure_string": "Lu4 Be4 Ge2 O14\n1.0\n7.321962 0.000000 -0.000000\n0.000000 7.321962 0.000000\n0.000000 -0.000000 4.750304\nLu Be Ge O\n4 4 2 14\ndirect\n0.157198 0.342802 0.506959 Lu\n0.842801 0.657198 0.506959 Lu\n0.657198 0.157198 0.493040 Lu\n0.342802 0.842801 0.493040 Lu\n0.636347 0.863652 0.947146 Be\n0.363653 0.136347 0.947146 Be\n0.136347 0.636347 0.052853 Be\n0.863652 0.363653 0.052853 Be\n0.000000 0.000000 0.000000 Ge\n0.500000 0.500000 0.000000 Ge\n0.583734 0.670494 0.773725 O\n0.829505 0.916266 0.773725 O\n0.416266 0.329505 0.773725 O\n0.170495 0.083734 0.773725 O\n0.916266 0.170495 0.226274 O\n0.083734 0.829505 0.226274 O\n0.500000 0.000000 0.804333 O\n0.142530 0.642529 0.718052 O\n0.357470 0.142530 0.281947 O\n0.642529 0.857470 0.281947 O\n0.329505 0.583734 0.226274 O\n0.000000 0.500000 0.195667 O\n0.857470 0.357470 0.718052 O\n0.670494 0.416266 0.226274 O\n",
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"volume_molar": 6.390222874557786,
"formula_full": "Lu4 Be4 Ge2 O14",
"formula_reduced": "Lu2Be2GeO7",
"formula_anonymous": "AB2C2D7",
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{
"id": "jvasp-10001",
"created_at": "2022-09-04T14:37:05.399730Z",
"updated_at": "2022-09-04T14:37:05.399759Z",
"structure_string": "Li2 Zr1 Te1 O6\n1.0\n4.599306 0.009802 3.105261\n1.655326 4.291108 3.105260\n0.014254 0.009803 5.549419\nLi Zr Te O\n2 1 1 6\ndirect\n0.273879 0.273878 0.273878 Li\n0.785228 0.785227 0.785227 Li\n0.000650 0.000650 0.000650 Zr\n0.496591 0.496590 0.496590 Te\n0.866998 0.604090 0.241821 O\n0.717841 0.121367 0.393537 O\n0.121368 0.393537 0.717841 O\n0.393538 0.717841 0.121367 O\n0.241822 0.866996 0.604090 O\n0.604090 0.241821 0.866997 O\n",
"nsites": 10,
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"elements": [
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],
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"density_atomic": 0.09161298491135361,
"volume": 109.15483225086686,
"volume_molar": 6.573457644489078,
"formula_full": "Li2 Zr1 Te1 O6",
"formula_reduced": "Li2ZrTeO6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 146
},
{
"id": "jvasp-121346",
"created_at": "2022-09-04T14:38:50.204053Z",
"updated_at": "2022-09-04T14:38:50.204082Z",
"structure_string": "Li2 Zr6 Mn1 Cl15\n1.0\n8.472628 -0.005770 -2.907234\n-4.322129 7.287294 -2.907234\n0.003289 0.005770 8.957534\nLi Zr Mn Cl\n2 6 1 15\ndirect\n0.250000 0.750000 0.500000 Li\n0.750000 0.250000 0.500000 Li\n0.760457 0.760456 0.000001 Zr\n-0.000000 0.230720 0.230721 Zr\n0.230721 0.000000 0.230721 Zr\n0.239543 0.239543 0.000000 Zr\n-0.000000 0.769279 0.769279 Zr\n0.769280 0.000000 0.769279 Zr\n0.000000 0.000000 0.000000 Mn\n0.753679 0.753678 0.507358 Cl\n0.252536 0.502949 0.250415 Cl\n0.002121 0.252536 0.749585 Cl\n0.753679 0.246321 0.000000 Cl\n0.252536 0.002121 0.749585 Cl\n0.502950 0.252536 0.250415 Cl\n0.500000 0.000000 0.500000 Cl\n0.747464 -0.002121 0.250415 Cl\n-0.002122 0.747464 0.250415 Cl\n0.246321 0.246321 0.492642 Cl\n0.497050 0.747464 0.749586 Cl\n-0.000000 0.500000 0.500000 Cl\n0.500000 0.500000 0.000000 Cl\n0.246321 0.753678 0.000000 Cl\n0.747464 0.497050 0.749586 Cl\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Cl-Li-Mn-Zr",
"density": 3.446312999745191,
"density_atomic": 0.043390081731681816,
"volume": 553.1217974746542,
"volume_molar": 13.87907217423575,
"formula_full": "Li2 Zr6 Mn1 Cl15",
"formula_reduced": "Li2Zr6MnCl15",
"formula_anonymous": "AB2C6D15",
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"spacegroup": 139
},
{
"id": "jvasp-50965",
"created_at": "2022-09-04T14:37:14.597392Z",
"updated_at": "2022-09-04T14:37:14.597418Z",
"structure_string": "Li2 Zr1 Cu1 O4\n1.0\n-2.101774 2.101774 4.447245\n2.101774 -2.101774 4.447245\n2.101774 2.101774 -4.447245\nLi Zr Cu O\n2 1 1 4\ndirect\n0.499999 0.499999 0.000000 Li\n0.250000 0.749999 0.499999 Li\n0.749999 0.250000 0.499999 Zr\n0.000000 0.000000 0.000000 Cu\n0.988902 0.488903 0.499999 O\n0.254446 0.254446 0.000000 O\n0.511096 0.011097 0.499999 O\n0.745553 0.745553 0.000000 O\n",
"nsites": 8,
"nelements": 4,
"elements": [
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],
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"density": 4.916186277321745,
"density_atomic": 0.10180448459707003,
"volume": 78.58199991545601,
"volume_molar": 5.915398308664803,
"formula_full": "Li2 Zr1 Cu1 O4",
"formula_reduced": "Li2ZrCuO4",
"formula_anonymous": "ABC2D4",
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"spacegroup": 119
},
{
"id": "jvasp-91486",
"created_at": "2022-09-04T14:35:59.953971Z",
"updated_at": "2022-09-04T14:35:59.953999Z",
"structure_string": "Li12 Zr2 Be2 F24\n1.0\n6.251952 -0.000000 -2.080278\n-0.692193 6.213515 -2.080278\n-0.022389 -0.025022 10.367483\nLi Zr Be F\n12 2 2 24\ndirect\n0.853299 0.103299 0.206597 Li\n0.733665 0.000000 0.500000 Li\n0.396701 0.646700 0.293402 Li\n0.266335 0.500000 0.500000 Li\n0.500000 0.766335 -0.000000 Li\n0.733665 0.500000 0.500000 Li\n0.000000 0.766335 -0.000000 Li\n0.000000 0.233665 -0.000000 Li\n0.266335 0.000000 0.500000 Li\n0.500000 0.233665 -0.000000 Li\n0.603299 0.353299 0.706597 Li\n0.146701 0.896700 0.793402 Li\n0.875000 0.625000 0.250000 Zr\n0.125000 0.375000 0.750000 Zr\n0.375000 0.125000 0.250000 Be\n0.625000 0.875000 0.749999 Be\n0.425735 0.981882 0.351471 F\n0.922246 0.385104 0.344492 F\n0.922246 0.959386 0.344492 F\n0.210617 0.231612 0.921236 F\n0.789382 0.310376 0.078764 F\n0.518117 0.074265 0.148529 F\n0.869588 0.925735 0.851470 F\n0.574265 0.630411 0.648529 F\n0.885104 0.422246 0.844492 F\n0.481883 0.925735 0.851470 F\n0.114896 0.577753 0.155507 F\n0.540613 0.577753 0.155507 F\n0.459387 0.422246 0.844492 F\n0.731612 0.710617 0.421235 F\n0.810376 0.289383 0.578764 F\n0.189624 0.710617 0.421236 F\n0.210618 0.689623 0.921235 F\n0.789383 0.768387 0.078764 F\n0.077754 0.614895 0.655507 F\n0.574265 0.018118 0.648529 F\n0.425735 0.369588 0.351471 F\n0.130412 0.074265 0.148529 F\n0.268388 0.289383 0.578764 F\n0.077754 0.040613 0.655507 F\n",
"nsites": 40,
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"elements": [
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"Be",
"F"
],
"chemical_system": "Be-F-Li-Zr",
"density": 3.054893714101297,
"density_atomic": 0.09948007205272266,
"volume": 402.0905813055776,
"volume_molar": 6.053615197231032,
"formula_full": "Li12 Zr2 Be2 F24",
"formula_reduced": "Li6ZrBeF12",
"formula_anonymous": "ABC6D12",
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"spacegroup": 141
},
{
"id": "jvasp-22879",
"created_at": "2022-09-04T14:37:47.135153Z",
"updated_at": "2022-09-04T14:37:47.135175Z",
"structure_string": "Li8 Zn4 Si4 O16\n1.0\n0.000000 5.069718 -0.008630\n10.688474 0.000000 0.000000\n0.000000 -4.998490 -6.257816\nLi Zn Si O\n8 4 4 16\ndirect\n0.683182 0.663601 0.495092 Li\n0.540991 0.576074 0.741395 Li\n0.459010 0.076074 0.758606 Li\n0.459009 0.423926 0.258605 Li\n0.540991 0.923926 0.241395 Li\n0.316819 0.163601 0.004908 Li\n0.316819 0.336398 0.504908 Li\n0.683182 0.836398 0.995093 Li\n0.190968 0.665785 0.001498 Zn\n0.809033 0.165785 0.498502 Zn\n0.809032 0.334215 -0.001498 Zn\n0.190968 0.834214 0.501499 Zn\n0.065501 0.086688 0.251812 Si\n0.934499 0.586688 0.248188 Si\n0.934500 0.913311 0.748188 Si\n0.065502 0.413312 0.751813 Si\n0.947921 0.941915 0.244940 O\n0.052080 0.441915 0.255060 O\n0.608470 0.911810 0.749130 O\n0.391531 0.411810 0.750871 O\n0.391531 0.088190 0.250870 O\n0.608470 0.588190 0.249130 O\n0.741595 0.340591 0.536362 O\n0.741595 0.159409 0.036362 O\n0.822147 0.839651 0.530539 O\n0.258406 0.840590 0.963639 O\n0.177855 0.339651 0.969462 O\n0.177854 0.160349 0.469461 O\n0.822146 0.660348 0.030539 O\n0.947921 0.558084 0.744940 O\n0.258406 0.659409 0.463638 O\n0.052080 0.058084 0.755060 O\n",
"nsites": 32,
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"elements": [
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"O"
],
"chemical_system": "Li-O-Si-Zn",
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"density_atomic": 0.09424049794883466,
"volume": 339.5567796911848,
"volume_molar": 6.3901835103519495,
"formula_full": "Li8 Zn4 Si4 O16",
"formula_reduced": "Li2ZnSiO4",
"formula_anonymous": "ABC2D4",
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"spacegroup": 14
},
{
"id": "jvasp-34694",
"created_at": "2022-09-04T14:38:13.826547Z",
"updated_at": "2022-09-04T14:38:13.826558Z",
"structure_string": "Li3 Zn2 Sb1 O6\n1.0\n5.131553 -0.005100 -0.916133\n-1.399062 4.370886 -2.613040\n0.005926 -0.002362 5.281095\nLi Zn Sb O\n3 2 1 6\ndirect\n0.500001 0.170882 0.829118 Li\n0.500000 0.829119 0.170882 Li\n0.500000 0.500001 0.500000 Li\n0.000001 0.333539 0.666462 Zn\n0.000001 0.666463 0.333538 Zn\n0.000000 0.000000 0.000000 Sb\n0.761464 0.921795 0.606442 O\n0.230428 0.763452 0.763451 O\n0.238537 0.078206 0.393558 O\n0.761464 0.606443 0.921794 O\n0.769573 0.236549 0.236549 O\n0.238537 0.393559 0.078206 O\n",
"nsites": 12,
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"elements": [
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],
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"density": 5.180584688216571,
"density_atomic": 0.10134844551365768,
"volume": 118.40339473566848,
"volume_molar": 5.942015913000322,
"formula_full": "Li3 Zn2 Sb1 O6",
"formula_reduced": "Li3Zn2SbO6",
"formula_anonymous": "AB2C3D6",
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"spacegroup": 12
},
{
"id": "jvasp-3153",
"created_at": "2022-09-04T14:36:17.431588Z",
"updated_at": "2022-09-04T14:36:17.431601Z",
"structure_string": "Li1 Zn1 P1 S4\n1.0\n5.026512 -0.000000 -2.720664\n-1.472594 4.805963 -2.720664\n0.041035 0.055492 6.079465\nLi Zn P S\n1 1 1 4\ndirect\n0.500000 0.500000 0.000001 Li\n0.000000 0.000000 0.000000 Zn\n0.250001 0.749999 0.500000 P\n0.918697 0.411015 0.272245 S\n0.588985 0.646451 0.727755 S\n0.138771 0.081303 0.727755 S\n0.353549 0.861229 0.272245 S\n",
"nsites": 7,
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"elements": [
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],
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"density": 2.5916689167197524,
"density_atomic": 0.04717591779011542,
"volume": 148.38079104561018,
"volume_molar": 12.765285853668745,
"formula_full": "Li1 Zn1 P1 S4",
"formula_reduced": "LiZnPS4",
"formula_anonymous": "ABCD4",
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"spacegroup": 82
},
{
"id": "jvasp-57547",
"created_at": "2022-09-04T14:37:18.540870Z",
"updated_at": "2022-09-04T14:37:18.540901Z",
"structure_string": "Li4 Zn4 P4 O16\n1.0\n4.989313 0.000000 0.000000\n0.000000 6.654800 0.000000\n0.000000 0.000000 10.070353\nLi Zn P O\n4 4 4 16\ndirect\n0.180027 0.712830 0.654833 Li\n0.680027 0.212830 0.845166 Li\n0.819972 0.212830 0.345166 Li\n0.319973 0.712830 0.154833 Li\n0.820051 0.713472 0.344028 Zn\n0.179948 0.213472 0.655971 Zn\n0.679948 0.713472 0.844028 Zn\n0.320051 0.213472 0.155972 Zn\n0.678953 0.463132 0.592208 P\n0.178954 0.963132 0.907791 P\n0.321046 0.963132 0.407791 P\n0.821046 0.463132 0.092209 P\n0.629824 0.964079 0.387841 O\n0.744437 0.462638 0.943198 O\n0.702950 0.654277 0.158532 O\n0.255563 0.962638 0.056802 O\n0.870175 0.964079 0.887841 O\n0.370175 0.464079 0.612159 O\n0.791444 0.270573 0.659607 O\n0.297049 0.154277 0.841468 O\n0.129825 0.464079 0.112159 O\n0.755562 0.462638 0.443198 O\n0.797049 0.654277 0.658532 O\n0.708555 0.270573 0.159607 O\n0.244437 0.962638 0.556801 O\n0.208556 0.770573 0.340393 O\n0.202950 0.154277 0.341468 O\n0.291444 0.770573 0.840393 O\n",
"nsites": 28,
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"elements": [
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],
"chemical_system": "Li-O-P-Zn",
"density": 3.3238393710974017,
"density_atomic": 0.08374089134122051,
"volume": 334.3647237513618,
"volume_molar": 7.191397970032914,
"formula_full": "Li4 Zn4 P4 O16",
"formula_reduced": "LiZnPO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 33
},
{
"id": "jvasp-10213",
"created_at": "2022-09-04T14:37:28.209679Z",
"updated_at": "2022-09-04T14:37:28.209703Z",
"structure_string": "Li4 Zn2 Ge2 O8\n1.0\n0.000000 5.077980 -0.000247\n5.467342 0.000000 0.000000\n0.000000 -5.054450 -6.359957\nLi Zn Ge O\n4 2 2 8\ndirect\n0.501306 0.835889 0.000301 Li\n0.752180 0.671798 0.751484 Li\n0.752180 0.328201 0.251484 Li\n0.501306 0.164111 0.500301 Li\n0.247906 0.664202 0.248166 Zn\n0.247906 0.335798 0.748166 Zn\n0.996302 0.833123 0.500264 Ge\n0.996301 0.166876 0.000263 Ge\n0.645129 0.173173 0.001475 O\n0.876044 0.676064 0.269015 O\n0.645129 0.826827 0.501475 O\n0.876044 0.323936 0.769015 O\n0.110777 0.141363 0.498745 O\n0.110777 0.858636 -0.001255 O\n0.344360 0.680769 0.731555 O\n0.344360 0.319231 0.231555 O\n",
"nsites": 16,
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"elements": [
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],
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"density": 4.061169045550314,
"density_atomic": 0.0906111803657714,
"volume": 176.5786510606371,
"volume_molar": 6.646134324362999,
"formula_full": "Li4 Zn2 Ge2 O8",
"formula_reduced": "Li2ZnGeO4",
"formula_anonymous": "ABC2D4",
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"spacegroup": 7
},
{
"id": "jvasp-44654",
"created_at": "2022-09-04T14:37:04.004479Z",
"updated_at": "2022-09-04T14:37:04.004509Z",
"structure_string": "Li1 Zn1 Fe10 O16\n1.0\n0.000000 4.035832 4.035832\n4.035832 0.000000 4.035832\n8.193450 8.193450 -0.121787\nLi Zn Fe O\n1 1 10 16\ndirect\n0.000988 0.000988 0.498517 Li\n0.624596 0.624596 0.063106 Zn\n0.631206 0.631206 0.804551 Fe\n0.128483 0.631206 0.804551 Fe\n0.631206 0.128483 0.804551 Fe\n0.248900 0.248900 0.626649 Fe\n0.627351 0.627351 0.558973 Fe\n0.619717 0.619717 0.321473 Fe\n0.619717 0.117618 0.321473 Fe\n0.248956 0.248956 0.126566 Fe\n0.000136 0.000136 0.999795 Fe\n0.117618 0.619717 0.321473 Fe\n0.851196 0.387361 0.687040 O\n0.879106 0.404625 0.918581 O\n0.865371 0.865371 0.701943 O\n0.388219 0.388219 0.917669 O\n0.387361 0.851196 0.687040 O\n0.387361 0.387361 0.687040 O\n0.860156 0.860156 0.434035 O\n0.843598 0.371277 0.206922 O\n0.862701 0.862701 0.205946 O\n0.860156 0.411618 0.434035 O\n0.377979 0.377979 0.433031 O\n0.371277 0.843598 0.206922 O\n0.879106 0.879106 0.918581 O\n0.371277 0.371277 0.206922 O\n0.411618 0.860156 0.434035 O\n0.404625 0.879106 0.918581 O\n",
"nsites": 28,
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"elements": [
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],
"chemical_system": "Fe-Li-O-Zn",
"density": 5.476352412026595,
"density_atomic": 0.10413083209556911,
"volume": 268.89250221588725,
"volume_molar": 5.783244634473875,
"formula_full": "Li1 Zn1 Fe10 O16",
"formula_reduced": "LiZn(Fe5O8)2",
"formula_anonymous": "ABC10D16",
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"spacegroup": 160
},
{
"id": "jvasp-44649",
"created_at": "2022-09-04T14:38:10.138295Z",
"updated_at": "2022-09-04T14:38:10.138320Z",
"structure_string": "Li1 Zn1 Fe4 O8\n1.0\n-0.000000 3.979385 3.979385\n3.979385 -0.000000 3.979385\n4.154571 4.154571 -0.175185\nLi Zn Fe O\n1 1 4 8\ndirect\n0.000572 0.000572 0.998284 Li\n0.629459 0.629459 0.111623 Zn\n0.247984 0.247984 0.256047 Fe\n0.621290 0.127229 0.630192 Fe\n0.127229 0.621290 0.630192 Fe\n0.621290 0.621290 0.630192 Fe\n0.852966 0.374257 0.398521 O\n0.374257 0.374257 0.398521 O\n0.374257 0.852966 0.398521 O\n0.377407 0.377407 0.867780 O\n0.879133 0.405749 0.835987 O\n0.859277 0.859277 0.422169 O\n0.405749 0.879133 0.835987 O\n0.879133 0.879133 0.835987 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"Zn",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O-Zn",
"density": 5.237018102204578,
"density_atomic": 0.10420263949149136,
"volume": 134.3536024453888,
"volume_molar": 5.779259325280082,
"formula_full": "Li1 Zn1 Fe4 O8",
"formula_reduced": "LiZn(FeO2)4",
"formula_anonymous": "ABC4D8",
"energy_above_hull": 2.7336443142857143,
"spacegroup": 160
}
]
}